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SIAL-ZINC05400870

 MMsINC code: MMs03932028
Type: Tautomer
Formula: C26H21NO7
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/c1ccccc1O)/C(=O)C(=O)Nc1ccc(OCC
)cc1
InChI:   InChI=1/C26H21NO7/c1-2-33-16-13-11-15(12-14-16)27-25(31)23(30)21(22(29)19-9-5-6-10-20(19)28)24-17-7-3-4-8-18(17)26(32)34-24/h3-14,24,28-29H,2H2,1H3,(H,27,31)/b22-21+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.454 g/mol  logS: -6.18982  SlogP: 4.275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564634  Sterimol/B1: 3.45181  Sterimol/B2: 5.04117  Sterimol/B3: 5.15697
  Sterimol/B4: 7.85484  Sterimol/L: 19.9712 
 
 Surface and Volume Properties
  Accessible surface: 720.342  Positive charged surface: 404.719  Negative charged surface: 315.623  Volume: 417
  Hydrophobic surface: 515.327  Hydrophilic surface: 205.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03932024
SIAL-ZINC05400870